A theoretical approach on using the electric field to control the band structures and optical properties of fullerene

This paper seeks to investigate the electronic and optical properties of zero-dimensional fullerene (C60) nanostructure under an external electric field ( \({E}_{\text{ext}}\) $E_{\text{ext}}$ ) applied in the z-direction using the density functional theory (DFT) calculations. The CASTEP software was used to build C60 structure which will be adsorbed by four epoxy groups. The final materials’ electronic and optical characteristics are calculated under the \({E}_{\text{ext}}\) $E_{\text{ext}}$ condition. The obtained results allow to state that the application of the \({E}_{\text{ext}}\) $E_{\text{ext}}$ in the z-direction leads to controlling the bandgap energy, modifying the absorption coefficient (α), and optical conductivity. These findings provide critical information for manipulating the electronic and optical properties of zero-dimensional materials. We may use this study to lay the theoretical groundwork for future experimental investigations of fullerenes’ optoelectronic characteristics.